Computation-Aided Discovery and Synthesis of 2D PrOBr Photocatalyst

Developing photocatalysts is essential for converting solar energy into chemical fuels. Herein, we report the discovery and synthesis of praseodymium oxyhide (PrOBr), a two-dimensional (2D) rare-earth material, as an efficient photocatalyst. By performing high-throughput screening over popular computational 2D materials databases, we have identified 2D PrOBr as a promising photocatalyst with potentially good stability and activity. 2D PrOBr was successfully synthesized via the exfoliation of bulk PrOBr powders. The intrinsic photocatalytic activities of this 2D material were further validated. The measured hydrogen evolution rate of water splitting and the methane production rate of carbon dioxide reduction are 60.28 μmol·h^-1·g^-1 and 0.862 μmol·h^-1·g^-1, which are about 3-6 times and 7 times higher than that of the typical 2D photocatalysts (e.g., 2D C₃N₄ and BiOCl), respectively. © 2022 American Chemical Society.